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NCID-ZINC01694514

 MMsINC code: MMs02325692
Type: Tautomer
Formula: C8H9ClN4
SMILES:   Clc1cc(ccc1)\C=N\NC(N)=N
InChI:   InChI=1/C8H9ClN4/c9-7-3-1-2-6(4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.641 g/mol  logS: -2.65251  SlogP: 1.15697  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.93812e-07  Sterimol/B1: 2.09696  Sterimol/B2: 2.10298  Sterimol/B3: 4.27678
  Sterimol/B4: 4.7421  Sterimol/L: 13.2025 
 
 Surface and Volume Properties
  Accessible surface: 395.786  Positive charged surface: 209.491  Negative charged surface: 186.295  Volume: 177.625
  Hydrophobic surface: 226.411  Hydrophilic surface: 169.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02325691
NCID-ZINC01694514